GENERAL INFO

Title: 000295243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2F3NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1886.65286928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9907 -4.5087 0.0473 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7390 -130.9146 -137.0977 13.1181 0.0493 3.1466

JOB |

Energies

Energy Value Units
SCF Done: -1886.65287156 Eh
Zero-point correction 0.188520 Eh
Thermal correction to Energy 0.206243 Eh
Thermal correction to Enthalpy 0.207187 Eh
Thermal correction to Gibbs Free Energy 0.140207 Eh
Sum of electronic and zero-point Energies -1886.464352 Eh
Sum of electronic and thermal Energies -1886.446629 Eh
Sum of electronic and thermal Enthalpies -1886.445685 Eh
Sum of electronic and thermal Free Energies -1886.512665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0357 4.4862 -0.1514 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9709 -131.6958 -137.2457 -14.3468 0.3409 3.0379

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